4-[1-(4-ethenylbenzoyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 549162
• 分子式: C30H28N4O2
• 平均质量: 476.56892
• 单一同位素质量: 476.22122616
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(C(=O)c2ccc(C=C)cc2)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)c1ccc(cc1)C=C)c1ccncc1
• InChI: InChI=1S/C30H28N4O2/c1-3-21-7-9-24(10-8-21)30(35)34-17-13-22(14-18-34)28-27(25-5-4-6-26(19-25)36-2)20-32-29(33-28)23-11-15-31-16-12-23/h3-12,15-16,19-20,22H,1,13-14,17-18H2,2H3
• InChIKey: XVMAWKJTQWLEMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-ethenylbenzoyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(4-ethenylbenzoyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 5-(3-methoxyphenyl)-2-(4-pyridinyl)-4-[1-(4-vinylbenzoyl)-4-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.1175513
• LogD (pH = 7.4): 5.1201134
• Log P: 5.1201463
• 摩尔折射率: 152.5217 cm^3
• 极化性: 55.868168 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.82
• LOG S: -6.77
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5